Information card for entry 2013230

Structure parameters

• Common name: I
• Chemical name: (1-thia-4,7-diazacyclodecyl-κ^3^N^4^,N^7^,C^10^)(1,4,7-triazacyclononane- κ^3^N^1^,N^4^,N^7^)cobalt(III) dithionate hydrate
• Formula: C13 H32 Co N5 O7 S3
• Calculated formula: C13 H32 Co N5 O7 S3
• SMILES: [Co]1234([NH]5CC[NH]4CC[NH]3CC5)[NH]3CC[NH]1CCSC2CC3.[O-]S(=O)(=O)S(=O)(=O)[O-].O
• Title of publication: The Co^III^—C bond in (1-thia-4,7-diazacyclodecyl-κ^3^<i>N</i>^4^,<i>N</i>^7^,<i>C</i>^10^)(1,4,7-triazacyclononane-κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)cobalt(III) dithionate hydrate
• Authors of publication: Harris, Pernille; Kofod, Pauli; Song, Yong Sheng; Larsen, Erik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: m58 - m60
• a: 7.837 ± 0.002 Å
• b: 9.135 ± 0.002 Å
• c: 15.649 ± 0.003 Å
• α: 89.65 ± 0.02°
• β: 76.04 ± 0.02°
• γ: 66.99 ± 0.02°
• Cell volume: 995.8 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes